/GSH GSH-H_tt_361_OptFreq

Title:	/GSH GSH-H_tt_361_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302134
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_361_OptFreq
N	0.488706	2.823928	-1.598114
H	0.989295	3.013052	-0.744193
C	1.155297	3.192125	-2.839821
H	0.410750	3.330849	-3.624525
C	2.134621	2.091555	-3.234772
O	3.342223	2.216031	-3.163028
C	-0.372684	1.788681	-1.568367
C	-0.782666	1.223546	-0.203398
O	-0.761439	1.227822	-2.592248
N	0.026248	0.015310	-0.000541
H	-1.810066	0.888375	-0.339449
C	-0.743497	2.181124	0.984874
H	-0.441295	-0.870056	-0.088168
H	-1.034627	1.622804	1.875283
H	0.254465	2.570376	1.176818
O	1.605578	0.938923	-3.614344
H	0.619122	0.967695	-3.493511
H	1.706941	4.116249	-2.692333
S	-1.957970	3.510432	0.836612
H	-1.325435	4.219245	-0.104351
C	1.378797	0.030235	0.024161
O	2.022457	1.074896	0.034438
C	2.080180	-1.314336	-0.020185
H	2.719326	-1.395029	0.858622
H	1.365112	-2.137032	0.012317
C	2.912645	-1.435511	-1.308962
H	2.272839	-1.187384	-2.160055
H	3.232760	-2.472541	-1.434919
C	4.135623	-0.506221	-1.353381
H	3.888715	0.436432	-0.860809
N	4.523362	-0.179986	-2.763091
H	4.208180	-0.895655	-3.415362
H	4.112018	0.746928	-3.053856
C	5.390025	-1.073442	-0.701266
O	6.455838	-1.088808	-1.260628
O	5.167133	-1.516946	0.529913
H	6.002098	-1.837168	0.901871
H	5.549615	-0.151157	-2.803861

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.456622
N1	C7	1.347076
N1	H2	1.007739
C3	C5	1.525227
C3	H4	1.090576
C3	H18	1.086310
C5	O16	1.323829
C5	O6	1.216118
C7	C8	1.533168
C7	O9	1.230457
C8	C12	1.526591
C8	N10	1.468103
C8	H11	1.089220
N10	C21	1.352857
N10	H13	1.005061
C12	S19	1.806651
C12	H14	1.090553
C12	H15	1.088250
O16	H17	0.994245
S19	H20	1.337134
C21	C23	1.517160
C21	O22	1.227078
C23	C26	1.539035
C23	H25	1.090508
C23	H24	1.089642
C26	C29	1.536629
C26	H27	1.093288
C26	H28	1.092598
C29	C34	1.523325
C29	N31	1.498016
C29	H30	1.091872
N31	H33	1.054949
N31	H38	1.027467
N31	H32	1.018322
C34	O36	1.327471
C34	O35	1.203777
O36	H37	0.968536

Total SCF energy

	Value	Units
Total Energy	-1406.24857864	Eh
Nuclear Repulsion	1903.53796353	Eh
Electronic Energy	-3309.78654217	Eh
One Electron Energy	-5690.29700678	Eh
Two Electron Energy	2380.51046461	Eh
Potential Energy	-2806.90846085	Eh
Kinetic Energy	1400.65988221	Eh
Virial Ratio	2.00399005
Dispersion correction	-0.082729976	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.68108	-0.04154	1.63954
y	-5.19882	3.25487	-1.94394
z	-0.34294	-0.08627	-0.42921
μ [Debye]			6.55529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24857864	Eh
Final Single Point Energy	-1406.33662726
Nuclear Repulsion	1903.53796353	Eh
Zero point vibrational energy	0.3117844	Eh
Dispersion correction	-0.082729976	Eh


Total enthalpy	-1406.00195935	Eh
Final Gibbs free energy	-1406.06646195	Eh

Report data

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